MMsINC Database Search


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MMsINC code: MMs02703936

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)c1ccccc1)CC

InChI:

InChI=1/C19H21NO3/c1-4-17(18(21)14-8-6-5-7-9-14)23-19(22)15-10-12-16(13-11-15)20(2)3/h5-13,17H,4H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.932 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.32225	SlogP: 3.5709	Reactive groups: 0

Topological Properties
Globularity: 0.0418817	Sterimol/B1: 2.12163	Sterimol/B2: 2.51051	Sterimol/B3: 4.56405
Sterimol/B4: 6.9473	Sterimol/L: 18.6458

Surface and Volume Properties
Accessible surface: 588.914	Positive charged surface: 380.704	Negative charged surface: 208.21	Volume: 316.5
Hydrophobic surface: 515.18	Hydrophilic surface: 73.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.